{4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 754617
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O/c27-18-23(15-19-7-3-1-4-8-19)11-13-26(14-12-23)17-21-16-24-25-22(21)20-9-5-2-6-10-20/h1,3-4,7-8,16,20,27H,2,5-6,9-15,17-18H2,(H,24,25)
• InChIKey: BVYCHAUGSLXJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-benzyl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.610798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3295434
• LogD (pH = 7.4): 3.0821743
• Log P: 4.198733
• 摩尔折射率: 111.7182 cm^3
• 极化性: 43.056797 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -3.75
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6